2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium

C23H37N4OS+ — CID 7108923

About 2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium

2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium (PubChem CID 7108923) has the molecular formula C23H37N4OS+ and a molecular weight of 417.64 g/mol. Its IUPAC name is 2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium.

Molecular Properties

• Compound Name: 2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
• PubChem CID: 7108923
• Molecular Formula: C23H37N4OS+
• Molecular Weight: 417.64 g/mol
• Exact Mass: 417.27
• IUPAC Name: 2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
• SMILES: CCCCNC(=S)N(CC[NH+](CC)CC)Cc1cc2c(C)cc(C)cc2[nH]c1=O
• InChI: InChI=1S/C23H36N4OS/c1-6-9-10-24-23(29)27(12-11-26(7-2)8-3)16-19-15-20-18(5)13-17(4)14-21(20)25-22(19)28/h13-15H,6-12,16H2,1-5H3,(H,24,29)(H,25,28)/p+1
• InChIKey: CZZVTRZDFKYPDF-UHFFFAOYSA-O
• XLogP: 2.55
• TPSA: 52.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.64
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium?

The IUPAC name of 2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium (CID 7108923) is 2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium.

What is the SMILES notation for 2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium?

The canonical SMILES for 2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium is CCCCNC(=S)N(CC[NH+](CC)CC)Cc1cc2c(C)cc(C)cc2[nH]c1=O.

What is the InChIKey of 2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium?

The InChIKey is CZZVTRZDFKYPDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H36N4OS/c1-6-9-10-24-23(29)27(12-11-26(7-2)8-3)16-19-15-20-18(5)13-17(4)14-21(20)25-22(19)28/h13-15H,6-12,16H2,1-5H3,(H,24,29)(H,25,28)/p+1.

What are the key properties of 2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium?

2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium has a molecular weight of 417.64 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium is sourced from PubChem (CID 7108923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).